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Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential

The equations defining the variational explicit polarization (X-Pol) potential introduced in earlier work are modified in the present work so that multipole point charge distributions are used instead of Mulliken charges to polarize the monomers that comprise the system. In addition, when computing...

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Autori principali: Leverentz, Hannah R., Gao, Jiali, Truhlar, Donald G.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2011
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3594833/
https://ncbi.nlm.nih.gov/pubmed/23493545
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-011-0889-9
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